Structure and Properties of a Series of Arylselenium Fulleropyrrolidine Derivatives
Density functional theory calculations have been carried out at the B3LYP/3-21G* level of the theory to study a series of 1-(2,3 and 4-selenenyl derivatives-benzyl)-2-Pyridin-2-yl-pyrrolidinofullerenes based on their structural and electronic properties. We have considered derivatives, which include the following substitutions, attached to the Se atom: CH3, Cl and CN. The theoretical IR spectra, physical, chemical and thermodynamics properties of the molecules studied have been calculated and discussed.
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Document Type: Research Article
Publication date: 2008-04-01
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